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Rostratin B

CAT: 0931-T73063-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T73063-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
752236-17-2
Target
Endogenous Metabolite, Others
Related Pathways
Metabolism, Others
Bioactivity
Rostratin B, a cytotoxic disulfide, exhibits in vitro cytotoxicity against human colon carcinoma (HCT-116) with an IC50 value of 1.9 μg/mL.
Smiles
O=C1[C@@]23N([C@@]4([C@](C2)(C(=O)CC[C@@H]4O)[H])[H])C(=O)[C@]5(N1[C@@]6([C@](C5)(C(=O)CC[C@@H]6O)[H])[H])SS3
Molecular Formula
C18H20N2O6S2
Molecular Weight
424.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rostratin B

Rostratin B is a diol, a lactam, an organic disulfide, a secondary alcohol, a bridged compound, a cyclic ketone and an organic heterohexacyclic compound. It has a role as a metabolite and an antineoplastic agent.

CAS Number752236-17-2
PubChem CID11487079
IUPAC Name(1R,4R,5S,9S,11R,14R,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
Molecular FormulaC18H20N2O6S2
Molecular Weight424.5
XLogP-1.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count28
Formal Charge0
Complexity784
SMILES
C1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@H]6[C@H](CCC(=O)[C@H]6C[C@]5(C(=O)N3[C@H]2[C@H]1O)SS4)O
InChI
InChI=1S/C18H20N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-8,11-14,23-24H,1-6H2/t7-,8-,11+,12+,13-,14-,17-,18-/m1/s1
InChIKey
ICKHXBRXCAORGF-ZJNFRVSGSA-N
Chemical Structure
2D Structure
2D structure of Rostratin B
CAS: 752236-17-2
CID: 11487079
Formula: C18H20N2O6S2
MW: 424.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.5
XLogP3-1.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass424.07627871
Monoisotopic Mass424.07627871
Topological Polar Surface Area166 Ų
Heavy Atom Count28
Formal Charge0
Complexity784
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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